THE NOBEL COMMITTEEFOR PHYSICSTHE ROYAL SWEDISH ACADEMY OF SCIENCES

Our Partners:

2015 Annual Mee�ng of theSwedish Neutron Sca�ering Society

-19KTH, Royal Ins�tute of Technology, 26‐28 May 2015, Stockholm, Sweden

Välkommen �ll KTH och Stockholm!

SNSS is an organisa�on open to all those who are using, or interested in the use of, neutron sca�ering and imaging techniques. The membership fee has been maintained at 0 SEK since the founda�on of the society and there are currently about 150 members. SNSS is also affiliated to the European Neutron Sca�ering Associa�on (ENSA).

One of the main tasks of SNSS is to encourage and support new users to join the Swedish neutron science community. This task has clearly become even more important lately thanks to the current development and construc�on of the European Spalla�on Source (ESS) in Lund. This opens up great opportuni�es for performing world leading neutron science by Swedish researchers and industry.

Thank you all for joining this mee�ng and hereby helping us to strengthen the Swedish neutron science community!

For SNSS and the local organizingcommi�ee of SNSS‐19

Asst. Prof. Dr. Mar�n MånssonKTH Royal Ins�tute of Technology

SSOOMMEE PPRRAACCTTIICCAALL IINNFFOORRMMAATTIIOONN

KTH/ESS kick-off colloquium “Science Using Neutrons”

Time: 26/5 kl. 15:00 – 19:00

Place: KTH Main Campus Valhallavägen

Lecture room E2

Lindstedtsvägen 3, floor 3

Stockholm http://www.kth.se/places/room/A43:03/1337

SNSS-19 Annual Meeting

Time: 27-28/5

Place: KTH Main Campus Valhallavägen

Lecture room K2

Teknikringen 28, ground floor (“officially” named floor 05)

Stockholm http://www.kth.se/places/room/A43:15/571

Closest subway station for KTH is “Tekniska Högskolan”, using the “red” subway line. (please note that the color of the actual trains does not mean anything!)

When you arrive at KTH, please use the map(s) on the following pages.

Contact Person

Martin Månsson, condmat@kth.se

Tel. +46-(0)8-790 4094

Mobile: +46-(0)73-765 2130

Student Union House

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Swedish Neutron Sca�ering Society

‐19

2015 Annual Mee�ng of the Swedish Neutron Sca�ering Society SNSS‐19KTH Royal Ins�tute of Technology, Stockholm, Sweden, 27‐28 May, 2015

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Location: KTH Royal Institute of Technology Stockholm Lecture Hall K2 Sweden

Teknikringen 28

27 May, 2015 Time Topic Speaker

Intro Session 09:00 – 10:00 Basic Introduction to Neutron Science Asst. Prof. Martin Månsson, KTH 10:00 – 10:30 Coffee Break & Registration / Poster Session

10:30 – 10:45 SNSS Welcome and Practical Info Asst. Prof. Martin Månsson, KTH Prof. Maths Karlsson, CTH

10:45 – 11:00 Research at KTH Vice President Prof. Arne Johansson KTH Royal Institute of Technology Sweden

11:00 – 11:30 ESS Status & Update Prof. Dimitri Argyriou European Spallation Source (ESS) Sweden

11:30 – 12:00 T.B.A Swedish Research Council (VR)

12:00 – 13:30 Lunch @ THS Nymble

Versatile Neutrons: from Swedish Steel to Soft Cells

13:30 – 14:10 Neutrons for Imaging / Tomography

and Diffraction Invited Talk

Dr. Anders Kaestner Paul Scherrer Institute (PSI) Switzerland

14:10 – 14:30

Neutrons for Better Roads Towards understanding the breaking of bitumen

emulsions using neutrons computed tomography and

radiography

Abdullah Khan, KTH

14:30 – 14:45 Neutrons for Stronger Steel? Thermal surface free energy and stress of iron

Dr. Stephan Schönecker, KTH

14:45 – 15:00 Measuring slow dynamics at ESS Dr. Melissa Sharp, ESS

15:00 – 15:20 Contrasts in Neutron Scattering

Invited Talk

Playing with contrast variation in soft matter beyond classical studies in 4-components systems

Dr. Fabrice Cousin Laboratoire léon Brillouin France

15:20 – 15:35 Neutrons for Life Biomimetic surfaces for membrane bound

protein structural and functional studies

Prof. Marité Cárdenas, MAH

15:35 – 16:00 Coffee Break / Poster Session

Neutron Science and Industry

16:00 – 16:30 Industrious Neutrons Invited Talk

Engaging with Industry at ISIS

Dr. Christopher Frost ISIS Facility, Rutherford Appleton Laboratory UK

16:30 – 17:00

Neutron & Industry @ Oak Ridge

National Laboratory Invited Talk

Neutron scattering at ORNL to support

materials science and engineering research

Dr. Andrew Payzant SNS, Oak Ridge National Laboratory USA

17:00 – 17:30

Invited Talk

Industry at Paul Scherrer Institute

Dr. Giorgio Travaglini Paul Scherrer Institute (PSI) Switzerland

19:00 – 22:00 Dinner @ Ulla Winblad on Djurgården

28 May, 2015 Time Topic Speaker

Energy Materials

08:30 – 09:00

Dynamical studies of hydrogen in

materials for energy applications

Prof. Maths Karlsson, CTH

09:00 – 09:20

Invited Talk

Neutrons and materials for energy A focus on clathrate hydrates

Prof. Arnaud Desmedt CNRS / University of Bordeaux France

09:20 – 09:35

Neutrons for Solar Cells Structure and cation orientation in the perovskite

photovoltaic methyl ammonium lead iodide between

100 and 350 K

Dr. Paul F. Henry, ESS

09:35 – 09:50 Neutrons for Energy Storage In operando measurements of Li-ion batteries

Dr. William Brant, UU

09:50 – 10:20 Coffee Break / Poster Session

A Neutrons view of Magnetic Materials

10:20 – 10:50 Inelastic Neutron Scattering

Invited Talk

for Magnetism

Prof. Bella Lake Helmholtz Zentrum Berlin für Materialien & Energy Germany

10:50 – 11:30

Magnetic & Superconducting Invited Talk

Nano-phases Static and Elastic Properties of Super-

conducting Vortex Lattices and Skyrmion

Lattices in Chiral Magnets Studied by Time

Resolved Neutron Scattering

Dr. Sebastian Mühlbauer Heinz Maier-Leibnitz Zentrum Garching (MLZ) Germany

11:30 – 11:45 Neutrons for Future Refrigerators

Magnetocaloric Hydrides of NdGa and GdGa Dr. Jonas Ångström, UU

11:45 – 13:00 Lunch / General Assembly of the SNSS members

The Neutron Spin

13:00 – 13:45 Polarizing the Neutron Spin

Invited Talk

Longitudinal and Spherical Neutron

Polarimetry: Applications and Examples

Dr. Bertrand Roessli Paul Scherrer Institute (PSI) Switzerland

13:45 – 14:05 Frustrated Magnetism

Invited Talk

Anisotropy-tuned magnetic order in

pyrochlore iridates

Dr. Virginie Simonet Institut Néel France

14:05 – 14:20 Order in Spin Ice Prof. Patrik Henelius, KTH

14:20 – 14:40 Swedish Instrument Development The New Super ADAM – Swedish neutron

reflectometer at ILL

Dr. Alexei Vorobiev, ILL/UU

14:40 – 14:45 Closing Remarks Martin Månsson 14:45 – … Coffee Break / Poster Session

FR – SWE

14:45 – … France – Sweden

Collaborations Panel discussion

PPOOSSTTEERR SSEESSSSIIOONN P1 Atomic and magnetic structure and magnetocaloric properties of AlFe2B2

Johan Cedervall et al. Uppsala University

P2 Local coordination and vibrational properties of protons in proton conducting perovskite oxides

Laura Mazzei et al. Chalmers Technical University

P3

Neutrons for Green & Safe Energy Materials: Sodium Based Energy Storage

Martin Månsson et al.

KTH Royal Institute of Technology P4

Random-Singlet State in Antiferromagnetic Heisenberg Spin Chain Compound BaCu2(Si0.5Ge0.5)2O7

Studied by Inelastic Neutron Scattering

Martin Månsson et al.

KTH Royal Institute of Technology P5

Introducing High Entropy Alloys

Samrand Shafeie et al. Chalmers Technical University

P6

GISANS from solid-liquid boundaries Max Wolff et al. Uppsala University

BBOOOOKK OOFF

AABBSSTTRRAACCTTSS

INVITED TALK

Neutron Imaging and Diffraction

UAnders KaestnerU, Steven Peetermans, Christian Grünzweig, and Eberhard Lehmann

Neutron Imaging and Activation Group

Laboratory for Neutron Scattering and Imaging

Paul Scherrer Institut, CH5232 Villigen PSI, Switzerland

Neutron imaging is a versatile experiment method operating in the spatial domain and mainly using

the using neutrons transmitted through the sample to produce high resolution radiographs with pixel sizes

down to about 10 microns. With neutron computed tomography (CT) it is possible to reconstruct 3D

volumes describing the spatial material distribution of the sample. Radiography and CT are together the

most common acquisition techniques and the resolution in space, time, and energy can be varied to meet

the requirements from a wide user community. Scattering is often the dominant interaction mechanism

between samples and neutrons; therefore we have added several instrument options measure the neutrons

not reaching the detector through direct transmission. Energy selection makes contrast enhancement

through Bragg edge imaging possible. ICON [1] and BOA [2] at the Swiss Spallation neutron Source provide

for energy selective imaging using velocity selectors and crystal monchromators. A further option using the

time of flight principle will be implemented at the new imaging beamline ODIN [3] at ESS which will provide

higher energy resolution and faster acquisition. Grating interferometry provides the additional information

of differential phase and dark field. The latter is related to ultra small angle neutron scattering. Recently the

option to place an additional imaging detector on a position off the direct beam has made it possible to

acquire images representing the neutrons diffracted from single crystal samples or samples with few crystals

[4]. With this technique it is possible to make a 3D reconstruction of the crystal orientations in the sample.

We will give an overview of experiment methods available at a state of the art neutron-imaging

instrument and show a selection of examples of applications.

UFigure 1U: A single crystal turbine blade. A neutron transmission image (middle) shows a homogeneous

sample while the diffracted neutrons registered from the side indicate inhomogeneities in the sample.

UREFERENCES

[1] A. Kaestner et al, "The ICON beamline - A facility for cold neutron imaging at SINQ"

Nucl. Instrum. Methods Phys. Res., Sect. A, vol. 659, no. 1, pp. 387-393, 2011. [2] M. Morgano et al., "Neutron imaging options at the BOA beamline at Paul Scherrer Institut"

Nucl. Instrum. Methods Phys. Res., Sect. A, vol. 754, pp. 46-56, 2014.

[3] M. Strobl, "The Scope of the Imaging Instrument Project ODIN at ESS"

Physics Procedia, Accepted for publication, 2015.

[4] S. Peetermans and E. H. Lehmann, "A Double Detector Set-up for Simultaneous Transmission and

Diffraction Neutron Imaging" Physics Procedia, vol. 43, pp. 179-185, 2013.

CONTRIBUTED TALK

Towards understanding the breaking of bitumen emulsions using

neutrons computed tomography and radiography

Abdullah Khan1, Anders Kaestner

2, Stephen Hall

3, Per Redelius

4, Niki Kringos

1

1 KTH Royal Institute of Technology, Dept. of Civil and Architectural Engineering, 10044 Stockholm, Sweden

2 Neutron Imaging and Activation Group, Paul Scherrer Institute, PSI West, 5232 Villigen, Switzerland

2 Lund University, Dept. of Solid Mechanics, ESS AB, 22100 Lund, Sweden

4 Nynas Bitumen AB, 14982 Nynäshamn, Sweden

Emulsions are among the most important colloids in everyday life and have a variety of usage in

different fields, though the main focus of this work is bitumen emulsions for road pavement and their

maintenance. In the current study, cationic bitumen emulsions were investigated under a neutron beam at

ICON & NEUTRA beam stations at PSI Switzerland to perform time series experiments using computed

tomography and radiography. In these experiments, different bitumen emulsion recipes were used with

slow and fast setting. After mixing emulsions with aggregates, structural changes were observed with

different time projections. The evaporation of the water phase could also be traced with the movement of

air bubbles in time series experiments. It was observed that bitumen phase density changes at the binder

aggregate interface with time as water evaporates and viscosity of the binder builds up. In the continuation

of this work, more parameters will be investigated and clear linking to material properties to improve the

emulsions can be made.

Figure: Phase density changes at bitumen-aggregates interface with time

(CTs as a sequence over time to help unguided observer to understand the slices)

REFERENCES

[1] Khan A., Kaestner A., Redelius P., Kringos N., WCNR-10 (10th

World Conference on Neutrons

Radiography), October 5-10, 2014, Grindelwald Switzerland

[2] Khan A, Redelius P, Kringos N., Paper 933, ISAP 2014, Raleigh NC, USA

[3] Anderson I.S., McGreevy R., Bilheux H.Z., “Neutron Scattering Applications and Techniques”,

Springer 2009, XVI

CONTRIBUTED TALK

Thermal surface free energy and stress of iron

Stephan Schönecker1, Xiaoqing Li

1, Börje Johansson

1,2, Se Kyun Kwon

3 , Levente Vitos

1,2,4

1 Applied Materials Physics, Department of Materials Science and Engineering, KTH- Royal Institute of

Technology, Stockholm SE-10044, Sweden

2 Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120,

Uppsala, Sweden

3 Graduate Institute of Ferrous Technology, Pohang University of Science and Technology, Pohang 790-784,

Korea

4 Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Budapest H-1525,

P.O. Box 49, Hungary

Absolute values of surface energy and surface stress of solids are hardly accessible by experiment.

Here, we investigate the temperature dependence of both parameters for the (001) and (110) surface facets

of body-centered cubic Fe from first-principles modeling taking into account vibrational, electronic, and

magnetic degrees of freedom. The monotonic decrease of the surface energies of both facets with

increasing temperature is mostly due to lattice vibrations and magnetic disorder. The surface stresses

exhibit nonmonotonic behaviors resulting in a strongly temperature dependent excess surface stress and

surface stress anisotropy.

Seizing the opportunity, I will also briefly summarize our research activities in the Applied

Materials Physics group at KTH headed by Levente Vitos [1].

Figure: (Left) Slab model of a (100) surface facet of a bcc metal and

(Right) Elastic anisotropy of high entropy alloy.

REFERENCES

[1] https://www.kth.se/en/itm/inst/mse/organisation/avdelning/tillampadmaterialfysik/research-1.427073

CONTRIBUTED TALK

Opportunities for measuring slow dynamics at ESS

Melissa A. Sharp1

1 European Spallation Source (ESS), Lund, Sweden

Neutron spin-echo spectroscopy is the neutron technique with the highest energy resolution for

probing the dynamics of materials. At the European Spallation Source it is currently planned to have 2 NSE

spectrometers in the full suite of instruments: one instrument optimised for the highest resolution and one

for a wide angular coverage. They would thus be complementary and allow for a broad range of science

within soft matter, biology, energy materials and magnetism, and provide good complementarity to the

chopper and backscattering spectrometers [1].

Here I will present the planned NSE spectrometers and provide an example of a recent NSE study of

the domain motions in a protein that would benefit from this new world-leading source [2].

REFERENCES

[1] ESS Technical Design Report, 2013

[2] L. Hong, M.A. Sharp, S. Poblete et al; Biophysical Journal, 107, 393, 2014

INVITED TALK

Playing with contrast variation in soft matter beyond classical

studies in 4-components systems

Fabrice Cousin1

1 Laboratoire Léon Brillouin (LLB), CEA Saclay, France

The possibility to play with contrast by a clever choice of the Scattering Length Densities (SLD) of

components has been the cornerstone of the success of structural studies in Soft Matter by neutron

scattering methods (SANS or reflectometry) for decades. Such “contrast variations” methods are usually

declined with two philosophies: (i) to create some contrasts in binary systems where it does not exist, e g by

deuteration, for instance in polymer melts or (ii) to adjust the contrast of a component of a ternary system

to those of another in order to “match” it, simplifying the system to a two-components one from neutron

point of view.

Although very efficient, such contrast variations are usually restricted systems containing at

maximum 3 components. However, if one aims at probing specifically the structure of a given species in a 4-

components system, contrast variation remains powerful if the system is craftily designed with respect to

neutrons, with three of the components having a close SLD, very different from those of the component to

be characterized. We will illustrate it by showing two examples representative of soft matter systems : - the

localization of counter-ions in complexes of proteins and polyelectrolyte of opposite charges in aqueous

solution [1] and - the determination of the conformation of polymeric chains in nanocomposite made of

polymeric melts reinforced by nanoparticles, grafted or not by a polymeric shell [2].

REFERENCES

[1] J.Gummel, F.Cousin, F.Boué, J. Am. Chem. Soc.), 2007, 129(18), 5806-5807.

[2] A.-S. Robbes, F. Cousin, F. Meneau, F. Dalmas, R. Schweins, D. Gigmes, J. Jestin

Macromolecules, 2012, 45, 9220−9231.

CONTRIBUTED TALK

Biomimetic surfaces for membrane bound protein

structural and functional studies

Marité Cárdenas1,2

, Tomas Laursen 3

, Birger Lindberg Moller3,

Robert Barker4

1Nano-Science Center and Institute of Chemistry, Faculty of Science, University of Copenhagen, DK-2200

Copenhagen, Denmark 2Biomedical Science Department, Health and Society, Malmö University, 20506, Malmö, Sweden

3Plant Biochemistry Laboratory, Department of Plant and Environmental Science, Faculty of Science,

University of Copenhagen, DK-1871 Frederiksberg C, Denmark 4Institut Laue Langevin, 6 rue Jules Horowitz – BP 156, 38042 Grenoble Cedex 9, France

The interest in biomimetic membrane development has increased lately, in part due to the

consensus that lipid function goes beyond cell compartmentalization: Lipids are not only the main barrier to

reach the cell but also they can regulate membrane protein function. The exact lipid composition of each

type of cell is complex and varies significantly depending on the type of cell and/or organism. The complexity

in lipid composition can be taken down into two basic physical chemical aspects: charge and fluidity. These

two properties should cover non-specific aspects of biomolecular interactions with the cell membrane. This

is of particularly important for membrane bound and transmembrane proteins, since they only exist in a

fully functional environment in the lipid bilayer. Thus, a major challenge is the need to use biomimetic

surfaces for in situ studies on the effects of protein function/structure in a native like environment. In this

talk I will present the efforts done in my group to develop biomimetic systems to study lipid effects on

membrane protein structure.

INVITED TALK

Industrious Neutrons: Engaging with Industry at ISIS

Christopher Frost1

1 ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, UK

Following its discovery by Chadwick in 1932 the neutron has increasingly become a vital probe of

condensed matter providing an often unique view into the atomic scale world of materials and their

properties. The scientific community has, since the advent nuclear reactors and more recently accelerator

driven spallation sources, been developing a wide variety of techniques and instrumentation to exploit the

neutron’s properties extending the areas of science and technology where the neutrons can make a

significant impact.

This talk will focus on the impact that the neutron can have in the industrial world where the

neutron’s capabilities are perhaps less well known, but which can benefit enormously from progress the

scientific community has made and the unique insights it can provide. The model used for industrial access

to the UK’s ISIS neutron and muon facility will be examined and brief case studies presented. The talk will

encompass key aspects such as confidentially, assessment of proposals, how outcomes should drive and

influence the process and how certain industries are clearly able to exploit and benefit from the investment

made in neutron science in the UK and Europe.

Figure 1: ISIS Neutron facility at the STFC Rutherford

Appleton Laboratory, near Oxford in the United Kingdom.

REFERENCES

[1] http://www.isis.stfc.ac.uk/

INVITED TALK

Neutron scattering at ORNL to support materials science and

engineering research

E. Andrew Payzant

Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

High-flux neutron sources have limited availability and, while perceived as primarily serving the

condensed matter physics community, support a significant and growing effort in "materials science and

engineering", including neutron imaging and tomography, small angle neutron scattering, and spatially-

resolved neutron diffraction for study of microstructure and mechanics in metals, alloys, and ceramics.

While there are x-ray based analogs for these techniques, neutrons provide important advantages in many

systems that make them either a complementary, or sometimes unique, characterization probe. These

characterization needs are presently met at HFIR with the CG-1D Imaging, the CG-2 GP-SANS, and the HB-2B

Residual Stress instruments, and at the Spallation Neutron Source by BL-7 VULCAN (SNS), and the planned

imaging beamline BL-9 VENUS. This presentation will provide an overview of the present capabilities of the

neutron facilities at Oak Ridge, with a focus on applications to industry. Recent changes include improved

modes of access and enhanced instrument capabilities. Selected research projects will be highlighted,

relevant to study of advanced materials for industry.

Figure: Neutron Sciences at ORNL, US-TN, is home to the High Flux Isotope

Reactor (HFIR) as well as the Spallation Neutron Source (SNS).

REFERENCES

[1] https://neutrons.ornl.gov/

INVITED TALK

Industry at Paul Scherrer Institute

Giorgio Travaglini

Paul Scherrer Institute, Villigen PSI, Switzerland

The Paul Scherrer Institute, PSI, is the largest research centre for natural and engineering sciences

within Switzerland. With more than 1900 employees, PSI performs world-class research in three main

subject areas: Matter and Material; Energy and the Environment; and Human Health. By conducting

fundamental and applied research, PSI works on long-term solutions for major challenges facing society,

industry and science.

PSI develops, constructs and operates large scale research facilities such as the Swiss Light Source

SLS, the Spallation Source SINQ and the Muon Source SμS. The new and powerful large scale facility SwissFEL

(Free Electron Laser) is currently under construction and will be commissioned in 2016. The combination of

these facilities is worldwide unique. PSI’s facilities generate neutrons, muons and synchrotron light and are

used for PSI’s own research as well as for industry and other institutions. Even today the industrial utilization

rate is more than 10%. More than 2400 external users benefit from access to PSI infrastructure.

One important pillar of PSI’s mission is the Technology Transfer. PSI has a broad range of knowhow,

technologies and processes and makes them available for industry: companies use PSI-technologies for

example to implement business cases and to enter new markets with innovative products. PSI also has a lot

of long-term research collaborations with industrial partner.

With its new innovation park “PARK innovAARE”, PSI intends to strategically strengthen the transfer

of technologies and knowhow to industry. PARK innovAARE is part of the Swiss Innovation Park, which

currently consist of four locations: Zürich, Lausanne, Canton of Basel and Canton of Aargau (PARK

innovAARE). The general concept of Swiss Innovation Park is to bring together research and business

activities at one place in order to intensify the collaborations between industry and research and to

generate strategic competitive advantages and innovations. Derived from PSI’s research spectrum, PARK

innovAARE focuses on four innovation fields: Accelerator Technologies, Human Health, Materials &

Processes and Energy. PSI’s innovation park is realized directly next to PSI. Companies that are located at

PARK innovAARE will benefit from this close proximity to PSI with its large scale facilities, technologies and

knowhow.

Figure: Paul Scherrer Institute (PSI), Villigen, Switzerland

REFERENCES

[1] http://www.psi.ch

INVITED TALK

Dynamical studies of hydrogen in materials

for energy applications

Maths Karlsson1

1Department of Applied Physics, Chalmers University of Technology, 412 96 Göteborg, Sweden.

Understanding the fundamental properties, such as atomic-scale structure and dynamics, of

materials of relevance for alternative energy technologies is crucial in addressing the global challenge of

cleaner sources of energy. In this presentation I aim to demonstrate the usefulness of neutron scattering for

dynamical studies of proton conducting oxides. Currently, the main interest in these materials comes from

their promise as electrolytes in future electrochemical devices and particularly through their use as

electrolytes in next-generation, intermediate-temperature, fuel cells. However, the realization of such

devices depends critically on the development of new, more highly proton conducting oxides. Such a

development depends on increasing the current understanding of proton conduction in oxides and for this

purpose neutron scattering, in particular inelastic and quasielastic methods, is an important means [1,2].

The aim with this presentation is to introduce briefly the non-specialist to the basic principles of dynamical

studies using neutron scattering, and to exemplify with recent studies on proton conducting oxides.

Examples of hydrogen dynamics in other classes of energy relevant materials, such as alkali silanides [3], will

also be included in the presentation.

REFERENCES

[1] M. Karlsson, Physical Chemistry Chemical Physics 17 (2015) 26-38

[2] V. F. Kranak, Y.-C. Lin, M. Karlsson, J. Mink, S. T. Norberg, U. Häussermann,

Inorganic Chemistry 54 (2015) 2300-2309.

[3] C. Österberg, U. Häussermann, H. Fahlquist, C. M. Brown, T. J. Udovic, M. Karlsson, In manuscript.

INVITED TALK

Neutron and materials for energy: focus on clathrate hydrates

Arnaud Desmedt1

1 Institut des Sciences Moléculaires, CNRS – Univ. Bordeaux, France

Clathrate hydrates are nanoporous crystalline materials made of a network of hydrogen-bonded

water molecules (forming host cages) that is stabilized by the presence of foreign guest molecules. The

natural existence of large quantities of hydrocarbon hydrates in deep oceans and permafrost is certainly at

the origin of numerous applications [1] in the broad areas of energy and environmental sciences and

technologies (e.g. gas storage such as hydrogen [2]). At a fundamental level, their nanostructuration confers

on these materials specific properties (e.g. super-protonic conductivity [3], “glass-like” thermal conductivity

[4], etc…) for which the host-guest interactions play a key role [5]. These interactions occur on broad energy

range (from van der Waals to ionic interactions) and thus require the use of multi-technique approach

combining theoretical and numerical approaches, in which neutron scattering brings unvaluable information

[6]. This talk will review the dynamical properties of clathrate hydrates, ranging from intramolecular

vibrations to Brownian relaxations; it illustrates the contribution of neutron scattering in the understanding

of the underlying factors governing specific chemical-physics properties relevant to energy area.

Fig. 1: Water cages of a mixed tetrahydrofuran clathrate hydrates confining hydrogen molecules.

REFERENCES

[1] Sloan, E.D. and Koh C. in Clathrate Hydrates of Natural Gases, 2nd ed.; Marcel Decker, Inc.: NY, 1998 //

in Clathrate Hydrates of Natural Gases 3rd ed.; CRC Press, Taylor and Francis Group, Boca Raton, Florida,

2008

[2] E. Pefoute, et al, J. Phys. Chem. C 2012, 116, 16823.

[3] L. Bedouret, et al, J. Phys. Chem. B 2014, 118(47), 13357.

[4] J. Baumert, et al, Phys. Rev. B 2003, 68, 174301.

[5] B. Chazallon, et al, Phys. Chem. Chem. Phys. 2002, 4, 4809-4816.

[6] A. Desmedt, et al, Eur.Phys. J. (Special Topics) 2012, 213, 103-127.

CONTRIBUTED TALK

Structure and cation orientation in the perovskite photovoltaic

methyl ammonium lead iodide between 100 and 350 K

Paul F. Henry1,2

, Mark T. Weller3, Oliver Weber

3, Antonietta Di Pumpo

3,4, Thomas C. Hansen

4

1 European Spallation Source (ESS) AB, PO Box 176, Lund, Sweden

2 Chemical Engineering Dept., Chalmers University of Technology, Gothenburg, Sweden

3 Department of Chemistry, University of Bath, Bath, United Kingdom

4 Institut Laue Langevin, Grenoble, France

The hybrid perovskite phase methylammonium lead iodide (MAPbI3) has attracted

increasing amounts of scientific attention since its identification as a highly efficient and low cost

photovoltaic material. [1] Device efficiencies have rapidly risen to 17.9%, [2] while significant questions still

remain regarding the

device physics, especially the dynamic response under working conditions, [3] and also the fundamental

structural properties of the material as a bulk solid and dynamically in operando. Full structural definition of

the phases of MAPbI3 has been hindered by the inherent complexity of the hybrid perovskite, with disorder

in both organic and inorganic components observed in the higher temperature phases, [4] and the inherent

limitations of X-ray diffraction techniques; these include an inability to distinguish the near isoelectronic

atoms carbon and nitrogen, and difficulty in locating the light atom positions in the presence of the heavy

atoms, Pb and I. The high temperature phase (>327 K) is cubic [5], the intermediate phase (165 < T < 327 K)

tetragonal [6] and the low temperature phase orthorhombic [7]. However, the hydrogen positions and the

orientation of the methylammonium cation remain unclear.

In this work we have investigated the full structure of [CH3NH3]PbI3 using neutron powder

diffraction on a fully hydrogenous sample. This has provided key information on light atom positions in this

heavy metal compound and distinguished carbon and nitrogen, due to their contrasting scattering lengths.

Investigation of hydrogenous samples also has the advantage of avoiding isotope effects, which can

markedly change phase behaviour in ammonium and alkylammonium compounds while also providing a

strong contrast between carbon, nitrogen, and hydrogen due to the latter’s negative scattering length.

REFERENCES

[1] M. M. Lee et al., Science, 2012, 338, 643–647; H.-S. Kim et al., Sci. Rep., 2012, 2, 591.

[2] M. A. Green et al., Prog. Photovoltaics, 2014, 22, 701–710.

[3] R. Gottesman et al., J. Phys. Chem. Lett., 2014, 5, 2662–2669.

[4] Y. Kawamura et al., J. Phys. Soc. Jpn., 2002, 71, 1694–1697.

[5] T. Baikie et al., J. Mater. Chem. A, 2013, 1, 5628–5641.

[6] C. C. Stoumpos et al., Inorg. Chem., 2013, 52, 9019–9038; Y. Dang, et al.,

CrystEngComm, 2015, 17, 665–670.

[7] I. P. Swainson, et al., J. Solid State Chem., 2003, 176, 97–104.

CONTRIBUTED TALK

Understanding the link between lithium position and structural

flexibility in defect perovskite lithium ion conductors

William R Brant1, S. Schmid

1

1School of Chemistry, University of Sydney, New South Wales 2006, Australia.

As lithium ion batteries continue their rapid development towards power sources for electric

vehicles, there is a growing need for batteries which can be rapidly recharged. Some of fastest lithium ion

conductors are defect perovskites based off of the composition Li0.34La0.51TiO2.94 (LLT), which exhibit bulk

conductivities one order of magnitude less than currently used liquid electrolytes [1,2]. It is thought that one

of the reasons for the high ionic conductivity in defect perovskites is the concerted motion of lithium

hopping between vacant sites and dynamic octahedral rotations.

The connection between lithium position and dynamic octahedral rotations was explored in the

cubic defect perovskite Li0.18Sr0.66Ti0.5Nb0.5O3. Using a combination of ex situ and in operando X-ray and

neutron diffraction methods the lithium position at different lithium compositions was tracked and linked to

structural changes observed during electrochemical cycling. At room temperature the lithium ions are

disordered within the as-synthesised material. After cooling to 4 K the lithium appears to order to a position

within the A-site cavity which is off-set from the Ti/NbO6 octahedral face. However, once more than one

lithium ion is inserted per vacant site, the lithium migrates into the oxygen window between vacant sites.

In operando diffraction studies revealed the rate of unit cell expansion increases by 54(1)% once the lithium

occupancy per vacant site exceeds this composition (figure). As the rate of unit cell expansion is directly

linked to the extent of dynamic octahedral rotations, the sudden jump in cell expansion was concluded to be

due to a damping of the octahedral rotations. Using in operando neutron diffraction experiments, the

damping of octahedral rotation was observed as a reversible reduction in oxygen atomic displacement

parameters.

Fig. 1: In operando neutron diffraction data (top) and unit cell parameter (bottom) as a function of time.

REFERENCES

[1] M. Itoh, Y. Inaguma, W.-H. Jung, L. Chen, and T. Nakamura. Solid State Ionics 70-71 203 (1994).

[2] J. Li, Z. Wen, X. Xu, and X. Zhu. Solid State Ionics 176 2269 (2005).

INVITED TALK

Inelastic Neutron Scattering for Magnetism

Bella Lake1,2

1 Helmholtz Zentrum Berlin für Materialien und Energie, 14109 Berlin, Germany.

2 Technical University Berlin, Department of Physics, Hardenbergstr. 36, 10623 Berlin, Germany.

Neutron scattering is the ideal technique to study magnetic excitations because it is well-matched

to them on both time and length scales and is thus able provide measurements of the excitation spectrum as

a function of energy and wavevector across the full Brillouin. Furthermore it directly and quantitatively

measures the dynamical structure factor – a quantity easily calculated making comparison to theories

relatively simple. Convention magnetic excitations such as spin-waves have been well-studied, they are

routinely measured using neutron scattering and used to extract the exchange interactions of the system by

comparison to spin-wave theory. More recently neutron scattering is being used to study quantum magnets

where quantum fluctuations are strong and give rise unconventional ground states and exotic excitations

different from spin-waves. Quantum fluctuations arise in low dimensional magnets where magnetic ions

with low spin value are coupled by antiferromagnetic interactions into low-dimensional structures, they are

also enhanced in frustrated magnets where the interactions compete with each other and/or with local

anisotropies. It is possible to make model materials engineered to exhibit specific quantum features which

can then be investigated using neutron scattering. This talk will start by giving examples of neutron

scattering measurements from typical conventional and quantum magnets. Then a new frustrated magnet

will be presented which consists of kagome layers of spin-1/2 ions formed from alternating ferromagnetic

and antiferromagnetic triangles. The kagome layers are themselves coupled into bilayers by ferromagnetic

interactions. Despite having predominantly ferromagnetic interactions and no measureable anisotropy, this

system fails to develop long-range magnetic order down to the lowest temperatures. Inelastic neutron

scattering reveals that the excitations are diffuse at all wavevectors, energies and temperatures, while muon

spectroscopy shows slow relaxation suggesting a spin liquid ground state. Possible origins of this behavior

will be discussed.

INVITED TALK

Static and Elastic Properties of Superconducting

Vortex Lattices and Skyrmion Lattices in Chiral Magnets

Studied by Time Resolved Neutron Scattering

Sebastian Mühlbauer 1,

*, 1 Forschungsneutronenquelle Heinz Maier-Leibnitz @ MLZ, D-85747 Garching

Both superconducting vortex (VL) [1,2] and skyrmion lattices (SKL) in chiral magnets [3] can be

regarded as macroscopic lattices, formed by topological entities. Analogous to condensed matter, a large

variety of phases is also observed for vortex-matter (VM) and Skyrmion matter, resembling the particle like

character and reflecting the underlying physical properties. Moreover, both VL and SKL represent ideal

model systems for questions of general importance as topological stability and decay.

The elastic matrix Φαβ of a VL describes the energy of a distorted VL. We report direct

measurements of the VL tilt modulus c44 in ultra-pure bulk Niobium using time-resolved stroboscopic SANS

[2]. With its low GL parameter κ situated at the border of type-I superconductivity, Niobium is ideally suited

as a model system for studies of VM. By a periodic tilting of the magnetic field, we induce a relaxation

process of the VL which shows increasing stiffness with increasing magnetic field and reduced damping with

increasing temperature and agrees well with calculations performed within a diffusion model.

Skyrmion lines can be seen as magnetic whirls – sharing strong similarities with vortices of type II

superconductors where the particle-like character of the Skyrmions is reflected in the integer winding

number of their magnetization [3]. As for superconducting VM, SKL melting transitions, Skyrmion liquids and

Skyrmion glass phases are expected to exist in the various B20 materials. Due to their topology, SKLs provide

an excellent showcase for the investigation of topological phase conversion [4]. A further consequence of

the special topological properties of Skyrmions is called emergent electrodynamics: While moving through

the SKL, conduction electrons collect a Berry´s phase in real space which leads to a very efficient coupling of

transport current and magnetic structure. This leads to considerable spin transfer torque effects at current

densities as low as 106 A/m

2 [5].

Similar to our study on VLs, we present recent time-resolved SANS experiments on the elasticity of

the SKL in MnSi, exploiting the technique TISANE. Our study paves the way how to access directly VL and SKL

melting as well as their current induced motion and dynamic properties in bulk samples. Finally, we present

the planned implementation of TISANE at the new SANS-1 instrument at FRM II, Munich.

*Work in collaboration with: J. Kindervater, T. Adams, A. Chacon, F. Jonietz, A. Bauer, A. Neubauer, W.

Wünzer, R. Georgii, M. Janoschek, S. Dunsiger, P. Böni, C. Pfleiderer, M. Garst, K. Everschor-Sitte, C. Schütte,

J. Waizner, S. Buhrandt, A. Rosch, P.Milde, L. Eng, J. Seidel, H. Berger, E. M. Forgan, M. Laver, E. H. Brandt, U.

Keiderling, A. Wiedenmann

REFERENCES

[1] S. Mühlbauer et al., Phys. Rev. Lett 102 136408 (2009)

[2] S. Mühlbauer et al., Phys. Rev. B 83, 184502 (2011)

[3] S. Mühlbauer et al., Science 323 915 (2009)

[4] P. Milde et al., Science 340, 6136, (2013)

[5] F. Jonietz et al., Science 330, 6011, 1648 (2010)

CONTRIBUTED TALK

Magnetocaloric Hydrides of NdGa and GdGa

J. Ångström1, R. Johansson

2, O. Balmes

3, M. H. Sørby

4, R. H. Scheicher

2,

U. Häussermann5 and M. Sahlberg

2

1Department of Chemistry – Ångström Laboratory, Uppsala Universitet 2Department of Physics and Astronomy, Uppsala Universitet

3I711 Beam Line, The MAXIV Laboratory, Lund 4Institute for Energy Technology, Kjeller

5Department of Material and Environmental Chemistry, Stockholm University

ReGa (Re= most rare-earth elements) form Zintl-phase compounds that crystallise in the CrB-type

structure.[1,2] Many of these compounds are potential magneto-caloric materials.[3] We are investigating

the structures and properties of the hydrides of NdGa and GdGa.

Fourier-difference maps from neutron diffraction data of NdGaDx indicates that hydrogen

(deuterium) atoms are located in two types sites (see figure): a Nd4 tetrahedral site (indicating a interstitial

hydride) and a Nd3Ga tetrahedral site (indicating a possible covalent bond).

Multiple results indicate that these compounds are hydrogenated in two steps, possibly

corresponding to ReGaH and ReGaH2. The nature of the Gd-H bond and the properties of the hydrides of

the two Zintl phases are still being investigated using theoretical calculations and other techniques.

Figure 1: Approximate structure of NdGaDx. Deuterium atoms (white) were

located by Fourier difference map (neutron scattering densities are shown in blue).

Nd atoms are shown as orange sphere and Ga atoms as green spheres.

REFERENCES [1] A. E. Dwight et al. Acta Crystallogr. 23(5):860–862, 1967.

[2] O. Schob and E. Parthé. Acta Crystallogr. 19(2):214–224, 1965.

[3] J. Y. Zhang et al. J. Alloys Compd. 469(1-2):15-19, 2009.

INVITED TALK

Longitudinal and Spherical Neutron Polarimetry:

Applications and Examples

Bertrand Roessli1

1Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

The techniques of longitudinal [1] and spherical [2] polarized neutron scattering are presented with

emphasis on applications. Examples of the usefulness of the method in inelastic neutron scattering are given

like the separation of magnetic from nuclear scattering or the measurement of the polarisation of magnetic

excitations. Finally spherical neutron polarimetry is explained. Application of the technique to complex

magnetic structure determination is described and it is discussed how the population of the different types

of magnetic domains can be determined. In particular it will be shown how an electric field can modify the

population of the chiral domains in multiferroics [3, 4].

Fig. 1: Dependence of the population of chiral domains in CuO during an electric field sweep (from [4])

REFERENCES [1] R.M. Moon, T. Riste and W.C. Koehler, Phys. Rev. B, 181, 920 (1969) [2] P.J. Brown, J. Bruce Forsyth and F. Tasset, Proceedings of The Royal Society: Mathematical and Physical

Sciences, 442, 147 (1993) [3] e.g. Radaelli et al., Phys. Rev. Lett, 101, 067205 [4] P. Babkevich et al., Phys. Rev. B, 85, 134428 (2012)

INVITED TALK

Anisotropy-tuned magnetic order in pyrochlore iridates

Virginie Simonet1, Emilie Lefrançois

2,1, R. Ballou

1, P. Lejay

1, P. Manuel

3, D. Khalyavin

3, L. C. Chapon

2

1 Institut Néel, CNRS & Université Grenoble Alpes, 38042 Grenoble, France

2 Institut Laue Langevin, CS 20156, 38042 Grenoble, France

3 ISIS Facility, Rutherford Appleton Laboratory – STFC, OX11 0QX, Didcot, United Kingdom

I will present our study of a family of materials, prone to magnetic frustration, and in which a strong spin-

orbit coupling is inherent to the presence of magnetic Ir4+

. Attention of the condensed matter community

was indeed recently attracted by the iridates. Due to the interplay between a strong spin-orbit coupling,

crystalline electric field and moderate electronic interactions, the Ir4+

ions could be close to a new spin-

orbitronic state with Jeff = 1/2, up to a local distortion of the Ir4+

environment.

In the pyrochlores R2Ir2O7 (R = rare-earth element), the Ir4+

5d electrons might then stabilize unprecedented

electronic phases like Weyl semi-metal [1]. Both the rare-earth and the Ir atoms lie on interpenetrated

pyrochlore lattices. We have studied Er2Ir2O7 and Tb2Ir2O7 by magnetization measurements and neutron

diffraction. I will explain how the contrasting behaviors of the Er and Tb compounds result from the

competition between the Ir molecular field and the different single-ion anisotropy of the rare-earths on

which it is acting. Additionally, our study strongly supports the all-in/all-out iridium magnetic order and

suggests new routes to study magnetic frustration in pyrochlores [2].

REFERENCES

[1] X. Wan, A. M. Turner, A. Vishwanath, and S. Y. Savrasov, Phys. Rev. B 83, 205101 (2011).

[2] E. Lefrançois, V. Simonet, R. Ballou, et al. accepted Phys. Rev. Lett.

CONTRIBUTED TALK

Order in Spin Ice

Patrik Henelius1

1 AlbaNova, KTH, Theoretical Physics, 10691 Stockholm, SWEDEN

The spin ice family of materials is one of the foremost realizations of a frustrated system displaying a

macroscopic ground state degeneracy down to very low temperatures. With the strongest interactions

frustrated, small perturbations may eventually cause non-trivial and exotic ordering, which would be hidden

in an unfrustrated system. In this study we find that Dy2Ti2O7, a member of the spin ice family, is a prime

example of this phenomenology. We calculate the phase diagram determined by weak further neighbor

interactions. Although no ordered state has been experimentally observed we find that the neutron

scattering structure factor, already at T = 1 K, is a sensitive probe of the likely eventual order at T ≈ 0.1K.

CONTRIBUTED TALK

The New Super ADAM – Swedish neutron reflectometer at ILL

Alexei Vorobiev, Anton Devishvili, Gunnar Palsson, Max Wolff, and Björgvin Hjörvarsson

Division for Materials Physics, Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden

The Super ADAM reflectometer – a part of Collaborative Research Group at ILL – is modern

competitive neutron research platform, which is destined primarily for Swedish use (70% of total beam

time). Super ADAM has a large variety of incident beam optics including two monochromators, large

experimental area and modular design, which allows unrivalled flexibility in use. Through its high resolution

and polarization (up to 99.7%) Super ADAM excels in reflectivity measurements on magnetic thin films and

multilayers. The high-flux option (relaxed resolution) for soft matter studies is currently under

commissioning. A major upgrade of the reflectometer was started in October 2013 in connection to the ILL

H5 program, in which the whole guide system of Super ADAM was renewed and optimized. All optical

elements in the casemate starting from the monochromator were upgraded. Furthermore, the instrument

was moved to a new location, closer to the reactor. This yielded significant increase in flux but also allowing

for a large experimental area as well as for significant improvements. Upgraded Super ADAM was the first

instrument accessible to external users in the renovated ILL22 guide hall (the 19th of November 2014). The

feedback from users is extremely positive which explicitly underlines the excellent performance of the new

instrument. Here we describe its performance and give examples of recent results, highlighting the

possibilities provided for the users of the instrument.

Figure 1: The New Super ADAM reflectometer

[1] https://www.ill.eu/?id=13616

[2] http://material.fysik.uu.se/SuperAdam/SuperAdam.html

POSTER PRESENTATION

Atomic and magnetic structure and magnetocaloric

properties of AlFe2B2

Johan Cedervall1, Mikael Andersson

2, Tapati Sarkar

2, Erna Delczeg

3, Lennart Häggström

3,

Tore Eriksson3, Per Nordblad

2, Martin Sahlberg

1

1 Department of Chemistry – The Ångström Laboratory, Uppsala University, Uppsala, Sweden

2 Department of Engineering Sciences, Uppsala University, Uppsala, Sweden.

3 Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden

The use of magnetic cooling in refrigerators as a replacement for conventional gas cooling devices

could lead to lower power consumption and less hazardous materials in the life cycle of the refrigerator.

Recently, a new class of materials based on layered AlM2B2 (M = Fe, Mn, Cr) was proposed as a candidate

compound for magnetocaloric applications [1].

Here we report a detailed study on the synthesis and magnetic properties of AlFe2B2. Single phase

samples were prepared using high-temperature synthesis methods gaining high quality samples. Magnetic

and crystallographic properties were studied with powder diffraction, Mössbauer spectroscopy and

magnetic measurements. The study shows that AlFe2B2 is a ferromagnetic compound with a magnetic

transition at Tc=285K. The saturation magnetization at 10K is 60 Am2kg-1 and ΔSm(5T)=-4.5JK-1kg-1 around

room temperature.

Mössbauer spectroscopy confirms a ferromagnetic substance and shows good agreement with the

magnetic measurements. Theoretical calculations were carried out using the spin polarized relativistic

Korringa-Kohn-Rostoker (SPR-KKR) method. Applying the scalar relativistic full potential (fully relativistic)

approach a magnetic moment of 2.67 (2.36) μB/f.u. was found. The Curie temperature was estimated to 250

K using a Monte Carlo method implemented in the UppASD code.

REFERENCES

[1] P. Chai, S.A. Stoian, X. Tan, P.A. Dube and M. Shatruk, J.Sol. St. Chem. 224, 50 (2015)

POSTER PRESENTATION

Local coordination and vibrational properties

of protons in proton conducting perovskite oxides.

Laura Mazzei,1 A. Mancini,

2 L. Malavasi,

2 S. F. Parker,

3 L. Börjesson,

1 and M. Karlsson.

1

1 Department of Applied Physics, Chalmers University of Technology, SE-41296 Göteborg, Sweden

2 Department of Chemistry, University of Pavia & INSTM, 27100 Pavia

3 The Rutherford Appleton Laboratory, Oxfordshire OX11 0QX, United Kingdom

One of the major challenges in material science is, nowadays, the development of cleaner and more

sustainable source of energy. The hydrogen fuel cell represents, in this respect, one of the most promising,

yet challenging, clean energy technologies. In particular, intermediate temperature fuel cells technology

(~200-500 °C) is attracting considerable interest due to their potential use as both stationary and mobile

energy production devices [1]. The performance of these devises depends crucially on the properties of their

components, as for example the proton conductivity of the electrolyte material. Targeted conductivities

exceed 10-2

Scm-1

and in this respect acceptor doped perovskite type oxides, such as In doped BaZrO3, have

emerged as most promising [2]. However, the conductivity of even the best electrolytes available today

remains to be too low for operation in the intermediate temperature range [2]. The further development of

fuel cell technology depends critically on the development of new materials with higher conductivity. The

understanding of the behavior of protons in the most promising materials is, therefore, a crucial

requirement in order to achieve this goal.

In order to obtain details about the vibrational spectrum of protons and proton sites in acceptor

doped perovskite oxides, we have investigated the local coordination and vibrational properties of protons

in the proton conducting perovskite BaZr0.5In0.5O3H0.5, by means of inelastic neutron scattering (INS) and

infrared (IR) spectroscopy. We observed, in agreement with previous works on similar systems [3,4], a broad

range of O-H stretch vibrations, which can be related to symmetrical and asymmetrical local proton

environments, respectively [3]. An example of these local proton environments is given in Figure1. On the

basis of the study of the INS spectrum and its Q-dependence, we assigned to fundamental modes or

combination of O-H vibrations the observed bands in the vibrational spectrum of BaZr0.5In0.5O3H0.5. Some of

these bands appear to be a common feature in several acceptor doped perovskite oxides and their nature

has been subject of debate [3,4]. In particular, a key result of our study is the identification of fundamental

O-H stretching vibrations at really low energy (2000-2400 cm-1

). The presence of such a low-energy modes is

an indication of the presence of proton sites characterized by very strong hydrogen bonding between the

proton and neighboring oxygen [3]. According to previous studies based on first-principles calculations [3]

highly hydrogen-bonded configurations arise in correspondence to “extreme” local proton environments,

such as in the vicinity of several protons and/or oxygen vacancies.

Figure 1: Schematic representation of symmetrical (a) asymmetrical (b,c) proton environments .

REFERENCES

[1] E. Traversa, Electrochemical Society Interface, 18 (2009) 49-52.

[2] L. Malavasi et al., Chemical Society Reviews, 39 (2010) 4370-4387.

[3] M. Karlsson et al., Physical Review B, 72 (2005) 094303.

[4] K.D. Kreuer, Solid State Ion. 125 (1999) 285.

POSTER PRESENTATION

Neutrons for Green & Safe Energy Materials

Martin Månsson1

1Department of Material and Nano-physics, KTH Royal Institute of Technology, Stockholm, Sweden

While Li-ion batteries are considered the main candidate for mobile applications, compounds based

on lithium’s heavier cousin, sodium (Na) have also started to receive a lot of attention lately. One reason is

that our Li-reserves are limited and to realize future electric vehicles we might have to reconsider the Li-ion

technology. Na has indeed many advantages over Li e.g. Na is one of the most abundant elements in nature

(earth’s crust as well as in normal seawater of our great oceans), which makes it about 5 times cheaper than

Li. Further, Na-ion batteries are also much less toxic and easier to recycle. In many ways the NaxCoO2

compound is a Na-analog of the most common Li-ion battery electrode material LixCoO2. Hence,

understanding Na-ion diffusion mechanisms in NaxCoO2 would seem a logical first step. Consequently, we

have conducted extensive studies of this compound using muon spin rotation/relaxation (μ+SR) [1,2],

neutron powder diffraction (NPD) [3] and quasi-elastic neutron scattering (QENS) [4] as a function of

temperature, chemical composition and pressure/strain. Our results show unique details of the diffusion

processes in these compounds. One example is how the Na-ion diffusion paths evolve from quasi-1D to fully

2D as a function of temperature and that this evolution is directly linked to subtle structural changes that

unlock the diffusion channels. Further, we also reveal an intriguing new possibility to enhance/tune the ion

diffusion rate by pressure/strain on an atomic level [5]. This allows us to reconsider several previously

discarded material candidates for future energy applications. It also clearly shows the power of performing

energy related materials science using large-scale experimental facilities. The increased understanding of ion

diffusion mechanisms allows us to contemplate and actively consider future possibilities for solid state

engineering of energy related materials with improved functional properties.

FIG. 1: (a) Working principle for a rechargeable battery (b) Layered electrode material

(c) Novel Q1D diffusion channels in NaxCoO2 (d) Activation energies (Ea)

for Na-ion diffusion extracted from our μ+SR experiments.

REFERENCES:

[1] J. Sugiyama, M. Månsson et al., Phys. Rev. Lett. 103, 147601 (2009)

[2] M. Månsson and J. Sugiyama, Phys. Scr. 88, 068509 (2013)

[3] M. Medarde, M. Månsson et al., Phys. Rev. Lett. 110, 266401 (2013)

[4] F. Juranyi, M. Månsson et al., EPJ Web of Conf. 83, 02008 (2015)

[5] M. Månsson, J. Sugiyama et al., Publication in progress (2015)

POSTER PRESENTATION

Random-Singlet State in Antiferromagnetic Heisenberg Spin Chain

Compound BaCu2(Si0.5Ge0.5)2O7 Studied by Inelastic Neutron Scattering

Martin Månsson1, Tatiana Guidi

2, Franz Demmel

2, Andrey Zheludev

3, and Krunoslav Prša

3

1Department of Material and Nano-physics, KTH Royal Institute of Technology, Stockholm, Sweden 2ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, United Kingdom

3Laboratory for Solid state physics, ETH Zürich, CH-8093 Zürich, Switzerland

Several compounds are known as quasi-one-dimensional (Q1D) AF Heisenberg systems with

random bond strengths. However, the title compound, BaCu2(Si0.5Ge0.5)2O7 has been celebrated as an almost

ideal realization of the random AF Heisenberg spin (S=½) chain for more than 10 years [1]. Despite several

attempts, there is up until now no direct spectroscopical evidence of the famous random–singlet state (RSS)

in this material. Earlier inelastic neutron scattering (INS) results instead reflected typical AF Heisenberg spin

chain behavior with average interactions <J> = 37 meV [2]. Recent bulk magnetization data was compared to

results of extensive Quantum Monte Carlo (QMC) simulations [3], which showed that the behavior of this

material agrees with the theoretical model for a RSS at all temperatures T ≥ 2 K. Further, QMC simulations

also offer an explanation to why the RSS was not detected by previous neutron studies. At low

temperatures, the deviation from the disorder–free Heisenberg AF chain (i.e. the linear behavior) only

occurs for low magnetic fields; below a few Tesla. Such fields should correspond to neutron energy transfers

of only fractions of a single meV. For example, at 2 K, the RSS should appear below Hc ≈ 6 T, which is

equivalent to ω ≈ 0.3 meV. Hence, the dominant part of the effective interactions binding the spins is less

than 1% of the nearest–neighbor exchange integral, an energy range ignored by previous studies [2].

In this study we have performed an inelastic INS study of BaCu2(Si0.5Ge0.5)2O7 using the

backscattering spectrometer OSIRIS at ISIS/UK. This setup gives a 25 µeV resolution, which allowed us to

study magnetic excitations down to at least ω ≈ 0.1 meV for a temperature range T = 1.7 – 25 K. In similarity

to the previous high-energy INS investigations, also our high-resolution data clearly display vertical streaks of

scattering at the 1D AF zone centers, l = ±1, for all measured temperatures. To investigate the energy and

temperature scaling of the spin correlations, the dynamic structure factor S(q,ω) was extracted from fits to a

series of constant-energy cuts for different temperatures. The result was compared to an approximate

scaling function for a Luttinger spin liquid, showing a clear deviation for low excitation energies and elevated

temperatures, well in line with our simulations. To the best of our knowledge, this is the first clear

spectroscopic evidence of the RSS [4]. Further theoretical work is now needed to parameterize and

understand this intriguing phase.

FIG. 1: Crystal-structure of BaCu2(Si1-xGex)2O7 showing the 1D Cu2+

-chains and a schematic view of an RSS.

REFERENCES:

[1] T. Yamada, J. Sol. St. Chem. 156, 101 (2001) [3] Krunoslav Prša, publication in progress

[2] A. Zheludev, Phys. Rev. B 75, 054409 (2007) [4] M. Månsson et al., publication in progress

POSTER PRESENTATION

Introducing High Entropy Alloys

Samrand Shafeie1, 2

, Sheng Guo1, Paul Erhart

3, Anders Palmqvist

2

1Surface and Microstructure Engineering Group, Materials and Manufacturing Technology, Chalmers

University of Technology, SE-41296, Gothenburg, Sweden 2Department of Chemistry and Chemical Engineering, Chalmers University of Technology, SE-41296,

Gothenburg, Sweden 3Department of Applied Physics, Chalmers University of Technology, SE-41296, Gothenburg, Sweden

The development of new materials with improved properties is an important societal challenge.

Among the metals, the most common way to improve the properties (e.g., mechanical, electrical, magnetic

etc.) has been through alloying with a second or third element. [1] Alloying often works well to a certain

limit (e.g., until the classical Hume-Rothery rules are broken and solid solution is no longer maintained), and

has been successfully used since the early use of metals. However, with further technologically advanced

applications arising, there is also a need for novel materials that can deliver new and improved properties.

High entropy alloys (HEAs), or equiatomic multi-component alloys have recently been reported as

new types of complex alloys with improved properties. Theoretically, HEAs should be able to maintain solid

solution for higher concentrations of alloying elements through the increased entropic contribution (e.g., >5

different elements at concentrations ~5-35 at%). [1] Due to the immense number of combinations and

concentrations for HEAs, a great challenge currently lies in achieving a more accurate way of predicting solid

solutions for new compositions (apart from combining binary and ternary phase diagrams). Additionally,

once an accurate prediction route is established, it will be possible to design entirely new alloys with desired

electronic and microstructural properties for advanced electronic, mechanical and magnetic applications.

Due to the relatively new area of research, few neutron scattering studies [2] have been made on

HEAs, and will therefore present new and interesting opportunities for the neutron scattering society.

Figure 1: Schematic illustration of (a) metal, (b) binary alloy and (c) HEA [1]

REFERENCES:

[1] Y. Zhang, T. T. Zuo, Z. Tang, M. C. Gao, K. a. Dahmen, P. K. Liaw, and Z. P. Lu, “Microstructures and

properties of high-entropy alloys,” Prog. Mater. Sci., vol. 61, no. October 2013, pp. 1–93, Apr. 2014.

[2] W. Guo, W. Dmowski, J.-Y. Noh, P. Rack, P. K. Liaw, and T. Egami, “Local Atomic Structure of a High-

Entropy Alloy: An X-Ray and Neutron Scattering Study,” Metall. Mater. Trans. A, vol. 44, no. 5, pp. 1994–

1997, Nov. 2012.

POSTER PRESENTATION

GISANS from solid-liquid boundaries

Max Wolff1, Franz Adlmann

1, Philipp Gutfreund

3

1 Materials Physics, Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden

2 Large Scale Strcutures, Institut Laue-Langevin, Grenoble, France

Neutrons are characterized by a weak interaction, resulting in a high penetration power, for many

engineering materials. This property is combined with a relatively large scattering power for light elements.

These facts make neutrons an ideal probe for the study of buried liquid interfaces. In particular, the finite

angle of total external reflection at the interfaces between many solids and deuterated liquid opens unique

possibilities for the study of the near surface structure of fluids in contact with a solid wall.

In this presentation neutron small angle scattering applied under grazing incidence beam geometry

(for the scattering geometry see Figure 1) will be introduced and the peculiarities will be discussed. An

overview over recent results of self assembled polymers, colloids as well as magnetic particles will be given.

The scientific challenges and opportunities will be discussed on the example of a model system of a

micellar aqueous three block polymer solution in contact to silicon wafers with distinct terminations [2].

Emphasis will be on exploiting the broad spectrum of incident wavelength at time of flight instruments for

depth [3] as well as time [4] resolved experiments.

Fig. 1: Scattering geometry for gracing incidence scattering experiments from the solid-liquid boundary [1].

REFERENCES

[1] M. Wolff, A. Magerl and H. Zabel, Euro. Phys. J. E, 16(2), 141 (2005).,

[2] M. Wolff, U. Scholz, R. Hock, et al., Phys. Rev. Lett. 92, 255501 (2004).,

[3] M. Wolff, J. Herbel, F. Adlmann, et al., J. Appl. Cryst. 47, 130 (2014).,

[4] F. A. Adlmann, P. Gutfreund, J. F. Ankner, et al., J. Appl. Cryst. 48, 220 (2015).

LLIISSTT OOFF PPAARRTTIICCIIPPAANNTTSS

# Last name First name Affiliation City Country E-mail

1 Ainalem Marie-Louise European Spallation Source ESS

Lund Sweden marie-louise.ainalem@esss.se

2 Ali Sk Imran Stockholm University Stockholm Sweden imran.ali@mmk.se.su 3 Argyriou Dimitri ESS Lund Sweden dimitri.argyriou@esss.se 4 Berntsen Magnus H. KTH Kista Sweden mhbe@kth.se 5 Bordallo Heloisa N. Univ. of Copenhagen Copenhagen Denmark bordallo@nbi.ku.dk 6 Brandt Andersson Yvonne Uppala University Uppsala Sweden yvonne.andersson@kemi.uu.se 7 Brant William Uppsala University Frösön Sweden william.brant@kemi.uu.se 8 Cárdenas Marité Malmo University Malmo Sweden marite.cardenas@mah.se 9 Cedervall Johan Uppsala universitet Uppsala Sverige Johan.cedervall@kemi.uu.se

10 Cousin Fabrice Laboratoire Léon Brillouin

Gif sur Yvette

France fabrice.cousin@cea.fr

11 Dahlberg Carl Department of Solid Mechanics, KTH

Stockholm Sverige carldahl@kth.se

12 DESMEDT Arnaud ISM UMR5255 CNRS - Univ. Bordeaux

TALENCE France a.desmedt@ism.u-bordeaux1.fr

13 Ederth Thomas Linkköping University Linköping Sweden thoed@ifm.liu.se 14 Fang Ocean Uppsala universitet Uppsala Sverige ocean.fang@kemi.uu.se

15 Frost Christopher ISIS Facility Harwell Oxford

UK christopher.frost@stfc.ac.uk

16 Gustafsson Torbjörn Uppsala University Uppsala Sweden torbjorn.gustafsson@kemi.uu.se 17 Henelius Patrik Theor. Physics KTH Stockholm Sweden henelius@kth.se

18 Henriksson Gustav Embassy of Switzerland

Stockholm Sweden karl-gustav-axel.henriksson@eda.admin.ch

19 Henry Paul

European Spallation Source / Chalmers University of Technology

Lund Sweden paul.henry@esss.se

20 Hiess Arno ESS AB Lund Sweden arno.hiess@esss.se

21 Holmberg Johan Swedish Research Council (VR)

Stockholm Sweden johan.holmberg@vr.se

22 Jakobsson Camilla Swedish Research Council (VR)

Stockholm Sweden camilla.jakobsson@vr.se

23 Johansson Arne KTH Stockholm Sweden viktor@mech.kth.se

24 Kaestner Anders Paul Scherrer Institute

Villigen, PSI Switzerland anders.kaestner@psi.ch

25 Karlsson Maths Chalmers University of Technology

Göteborg Sweden maths.karlsson@chalmers.se

26 Kennedy Shane ESS Lund Sweden Shane.Kennedy@esss.se 27 Khan Abdullah KTH Stockholm Sweden abdkha@kth.se 28 Kitchen Brian Uppsala Universitet Alunda Sweden brian.kitchen@physics.uu.se

29 Kloo Lars Swedish Research Council (VR)

Stockholm Sweden Lars.Kloo@vr.se

30 Lake Bella Helmholtz Zentrum Berlin für Materialien und Energ

Berlin Germany bella.lake@helmholtz-berlin.de

31 Maric Selma Malmö University Malmö Sweden selma.maric@mah.se

32 Mazzei Laura Chalmers University of Technology

Göteborg Sweden mazzei@chalmers.se

33 Muehlbauer Sebastian Heinz Maier-Leibnitz Zentrum Garching (MLZ)

Garching Germany sebastian.muehlbauer@frm2.tum.de

34 Månsson Martin KTH, Dep. Materials and Nano Physics

Kista Sweden condmat@kth.se

35 Nissen Poul Aarhus University Aarhu Denmark pn@mbg.au.dk

36 Payzant Andrew Oak Ridge National Laboratory

Oak Ridge USA payzanta@ornl.gov

37 Petersson Årsköld Sindra ESS Lund Sweden sindra.petersson@esss.se 38 Rennie Adrian Uppsala University Uppsala Sweden Adrian.Rennie@physics.uu.se

39 Roessli Bertrand Paul Scherrer Institut Villigen Switzerland bertrand.roessli@psi.ch

40 Rundlöf Håkan Dep. of Chemistry, Uppsala universitet

Uppsala Sweden hakan.rundlof@kemi.uu.se

41 Sahlberg Martin Uppsala universitet Uppsala Sverige martin.sahlberg@kemi.uu.se 42 Sassa Yasmine Uppsala University Uppsala Sweden yasmine.sassa@physics.uu.se

43 Schönecker Stephan KTH Royal University of Technology

Stockholm Sweden stesch@kth.se

44 Shafeie Samrand Chalmers University of Technology

Gothenburg Sweden samrand.shafeie@chalmers.se

45 Sharp Melissa ESS AB Lund Sweden melissa.sharp@esss.se 46 Simonet Virginie Institut Néel Grenoble France virginie.simonet@neel.cnrs.fr 47 Tjernberg Oscar KTH Kista Sweden oscar@kth.se

48 Travaglini Giorgio Paul Scherrer Institute

Villigen PSI Switzerland giorgio.travaglini@psi.ch

49 Twengström Mikael Theoretical Physics, KTH

Stockholm Sweden mikaeltw@kth.se

50 Vorobiev Alexei Uppsala University Grenoble France avorobiev@ill.fr 51 Wolff Max Uppsala University Uppsala Sweden max.wolff@physics.uu.se 52 Weissenrieder Jonas KTH Kista Sweden jonas@kth.se 53 Ångström Jonas Uppsala universitet Uppsala Sverige jonas.angstrom@kemi.uu.se

54 Österberg Carin Chalmers University of Technology

Göteborg Sweden carin.osterberg@chalmers.se